3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

C46H55BrF2N9O5P — CID 166948489

About 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166948489) has the molecular formula C46H55BrF2N9O5P and a molecular weight of 962.88 g/mol. Its IUPAC name is 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166948489
• Molecular Formula: C46H55BrF2N9O5P
• Molecular Weight: 962.88 g/mol
• Exact Mass: 961.32
• IUPAC Name: 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(COC)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNCCc2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)CC1
• InChI: InChI=1S/C46H55BrF2N9O5P/c1-6-28-23-38(55-46-52-25-33(47)44(57-46)54-37-11-10-36-31(43(37)64(4,5)61)8-7-30(53-36)26-62-2)40(63-3)24-39(28)58-19-14-29(15-20-58)51-18-17-50-16-13-27-21-34(48)42(35(49)22-27)32-9-12-41(59)56-45(32)60/h7-8,10-11,21-25,29,32,50-51H,6,9,12-20,26H2,1-5H3,(H,56,59,60)(H2,52,54,55,57)
• InChIKey: YYSVDCDBIMSDFQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 171.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.88
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166948489) is 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(COC)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(NCCNCCc2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)CC1.

What is the InChIKey of 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is YYSVDCDBIMSDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55BrF2N9O5P/c1-6-28-23-38(55-46-52-25-33(47)44(57-46)54-37-11-10-36-31(43(37)64(4,5)61)8-7-30(53-36)26-62-2)40(63-3)24-39(28)58-19-14-29(15-20-58)51-18-17-50-16-13-27-21-34(48)42(35(49)22-27)32-9-12-41(59)56-45(32)60/h7-8,10-11,21-25,29,32,50-51H,6,9,12-20,26H2,1-5H3,(H,56,59,60)(H2,52,54,55,57).

What are the key properties of 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 962.88 g/mol, XLogP of 7.43, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(methoxymethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166948489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).